10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate

C44H68N2O6 — CID 22969584

About 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate

10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate (PubChem CID 22969584) has the molecular formula C44H68N2O6 and a molecular weight of 721.04 g/mol. Its IUPAC name is 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate.

Molecular Properties

• Compound Name: 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate
• PubChem CID: 22969584
• Molecular Formula: C44H68N2O6
• Molecular Weight: 721.04 g/mol
• Exact Mass: 720.51
• IUPAC Name: 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate
• SMILES: C#CC#CC#CC#CON1C(C)(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C
• InChI: InChI=1S/C44H68N2O6/c1-11-13-15-17-23-27-31-49-45-41(3,4)33-37(34-42(45,5)6)51-39(47)29-25-21-19-20-22-26-30-40(48)52-38-35-43(7,8)46(44(9,10)36-38)50-32-28-24-18-16-14-12-2/h1,37-38H,12,14,16,18-22,24-26,28-30,32-36H2,2-10H3
• InChIKey: CXYMSZLZVSLDKD-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.04
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate?

The IUPAC name of 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate (CID 22969584) is 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate.

What is the SMILES notation for 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate?

The canonical SMILES for 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate is C#CC#CC#CC#CON1C(C)(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C.

What is the InChIKey of 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate?

The InChIKey is CXYMSZLZVSLDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O6/c1-11-13-15-17-23-27-31-49-45-41(3,4)33-37(34-42(45,5)6)51-39(47)29-25-21-19-20-22-26-30-40(48)52-38-35-43(7,8)46(44(9,10)36-38)50-32-28-24-18-16-14-12-2/h1,37-38H,12,14,16,18-22,24-26,28-30,32-36H2,2-10H3.

What are the key properties of 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate?

10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate has a molecular weight of 721.04 g/mol, XLogP of 9.06, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate is sourced from PubChem (CID 22969584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).